Absorption spectra of first-row transition metal complexes of bacteriochlorins: A theoretical analysis

Article Abstract:

A theoretical study on a family of divalent transition metal bacteriochlorin complexes is conducted to elucidate their potentialities as active molecules in photodynamic therapy (PDT). The time-dependent DFT (TDDFT) approach is used to interpret the electronic spectra, while solvent effects were taken into account by explicitly considering both two water molecules coordinated to the central metal atom and the contribution from the solvent bulk.

Cancer, Absorption spectra, Photochemotherapy

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Spectroscopic properties of porphyrin-like photosensitizers: Insights from theory

Article Abstract:

A systematic study of the excited states of six porphyrin-type systems using the time-dependent DFT (TDDFT) approach that is free base porphyrin (FBP), free basechlorine (FBC), free base bacteriochlorin (FBBC), pheophytin a (Pheo a), porphyrazine (Pz) and texaphyrin (Tex 1 and Tex 2) are described. It was found that Tex 2, pheo a, and FBBC were the most interesting molecules for potential applications in photodynamic therapy.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Porphyrins, Photosensitizing compounds, Photosensitizing agents

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Importance of electronegativity differences and surface structure in molecular dissociation reactions at transition metal surfaces

Article Abstract:

The dissociative adsorption of [N.sub.2] is studied at both monatomic steps and flat regions on the surfaces of the 4d transition metals from Zr to Pd. It is found that when going from terrace to step active site, the early transition metals, the geometric and electronic effects work in opposition, while in case of 4d metals these effects work in combination, producing a more marked reduction in activation energy.

Analysis, Dissociation, Dissociation reactions, Electronegativity, Report

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